FMO DATABASE

FMODB ID: 2N99R

Calculation Name: 1HZT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HZT

Chain ID: A

ChEMBL ID:

UniProt ID: Q46822

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1546275.463487
FMO2-HF: Nuclear repulsion	1484820.928601
FMO2-HF: Total energy	-61454.534886
FMO2-MP2: Total energy	-61632.300611

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:31:LEU)

Summations of interaction energy for fragment #1(A:31:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.065	-0.148	3.162	-2.866	-5.216	-0.02

Interaction energy analysis for fragmet #1(A:31:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.039

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	33	LEU	0	0.024	0.013	3.809	-0.220	1.209	-0.020	-0.624	-0.785	0.001
4	A	34	ALA	0	0.016	-0.008	6.289	0.248	0.248	0.000	0.000	0.000	0.000
5	A	35	PHE	0	0.045	0.015	9.120	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	36	SER	0	0.010	-0.006	12.088	0.066	0.066	0.000	0.000	0.000	0.000
7	A	37	SER	0	-0.028	-0.018	14.946	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	38	TRP	0	0.000	0.000	17.808	0.025	0.025	0.000	0.000	0.000	0.000
9	A	39	LEU	0	0.014	-0.008	21.717	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	40	PHE	0	0.056	0.020	24.519	0.011	0.011	0.000	0.000	0.000	0.000
11	A	41	ASN	0	0.026	0.030	28.375	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	42	ALA	0	0.037	0.000	31.725	0.000	0.000	0.000	0.000	0.000	0.000
13	A	43	LYS	1	0.901	0.935	34.403	0.028	0.028	0.000	0.000	0.000	0.000
14	A	44	GLY	0	0.011	0.033	32.139	0.003	0.003	0.000	0.000	0.000	0.000
15	A	45	GLN	0	0.030	0.024	31.677	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	46	LEU	0	0.001	-0.004	24.472	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	47	LEU	0	-0.007	0.009	26.143	0.006	0.006	0.000	0.000	0.000	0.000
18	A	48	VAL	0	-0.016	0.004	24.587	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	49	THR	0	0.039	0.009	22.421	0.004	0.004	0.000	0.000	0.000	0.000
20	A	50	ARG	1	0.911	0.958	23.645	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	51	ARG	1	0.878	0.934	15.454	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	52	ALA	0	0.066	0.034	22.188	0.012	0.012	0.000	0.000	0.000	0.000
23	A	53	LEU	0	0.026	-0.024	22.745	0.012	0.012	0.000	0.000	0.000	0.000
24	A	54	SER	0	0.005	0.015	23.717	0.013	0.013	0.000	0.000	0.000	0.000
25	A	55	LYS	1	0.813	0.916	17.216	0.028	0.028	0.000	0.000	0.000	0.000
26	A	56	LYS	1	0.965	0.975	15.291	-0.225	-0.225	0.000	0.000	0.000	0.000
27	A	57	ALA	0	0.047	0.036	13.800	0.031	0.031	0.000	0.000	0.000	0.000
28	A	58	TRP	0	0.022	0.004	11.659	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	59	PRO	0	0.019	0.022	17.839	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	60	GLY	0	0.033	0.006	20.994	0.009	0.009	0.000	0.000	0.000	0.000
31	A	61	VAL	0	-0.055	-0.004	19.648	0.001	0.001	0.000	0.000	0.000	0.000
32	A	62	TRP	0	0.022	0.017	22.068	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	63	THR	0	0.031	-0.003	18.629	0.020	0.020	0.000	0.000	0.000	0.000
34	A	64	ASN	0	-0.021	-0.014	17.362	0.016	0.016	0.000	0.000	0.000	0.000
35	A	65	SER	0	-0.007	-0.018	20.668	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	66	VAL	0	0.042	0.028	18.414	0.002	0.002	0.000	0.000	0.000	0.000
37	A	67	CYS	0	-0.039	-0.017	14.058	0.000	0.000	0.000	0.000	0.000	0.000
38	A	68	GLY	0	-0.006	-0.004	13.743	0.040	0.040	0.000	0.000	0.000	0.000
39	A	69	HIS	1	0.865	0.928	8.446	0.430	0.430	0.000	0.000	0.000	0.000
40	A	70	PRO	0	0.015	0.024	10.061	0.097	0.097	0.000	0.000	0.000	0.000
41	A	71	GLN	0	-0.014	-0.013	12.395	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	72	LEU	0	-0.005	-0.017	12.053	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	73	GLY	0	0.006	0.010	13.536	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	74	GLU	-1	-0.749	-0.842	15.286	-0.306	-0.306	0.000	0.000	0.000	0.000
45	A	75	SER	0	-0.002	0.013	14.786	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	76	ASN	0	0.045	-0.002	11.273	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	77	GLU	-1	-0.868	-0.949	14.782	-0.291	-0.291	0.000	0.000	0.000	0.000
48	A	78	ASP	-1	-0.838	-0.931	18.419	-0.217	-0.217	0.000	0.000	0.000	0.000
49	A	79	ALA	0	-0.032	0.001	15.390	0.019	0.019	0.000	0.000	0.000	0.000
50	A	80	VAL	0	-0.035	-0.014	16.599	0.032	0.032	0.000	0.000	0.000	0.000
51	A	81	ILE	0	0.026	0.012	18.591	0.028	0.028	0.000	0.000	0.000	0.000
52	A	82	ARG	1	0.766	0.864	15.897	0.337	0.337	0.000	0.000	0.000	0.000
53	A	83	ARG	1	0.802	0.889	17.127	0.177	0.177	0.000	0.000	0.000	0.000
54	A	84	CYS	0	-0.011	0.017	20.483	0.025	0.025	0.000	0.000	0.000	0.000
55	A	85	ARG	1	0.846	0.910	23.113	0.144	0.144	0.000	0.000	0.000	0.000
56	A	86	TYR	0	-0.061	-0.030	21.740	0.006	0.006	0.000	0.000	0.000	0.000
57	A	87	GLU	-1	-0.834	-0.920	19.516	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	88	LEU	0	-0.021	-0.016	23.913	0.013	0.013	0.000	0.000	0.000	0.000
59	A	89	GLY	0	0.047	0.045	26.610	0.006	0.006	0.000	0.000	0.000	0.000
60	A	90	VAL	0	-0.103	-0.043	26.469	0.004	0.004	0.000	0.000	0.000	0.000
61	A	91	GLU	-1	-0.805	-0.884	27.178	-0.118	-0.118	0.000	0.000	0.000	0.000
62	A	92	ILE	0	0.001	-0.019	22.921	0.007	0.007	0.000	0.000	0.000	0.000
63	A	93	THR	0	-0.011	-0.001	26.998	0.000	0.000	0.000	0.000	0.000	0.000
64	A	94	PRO	0	-0.014	-0.026	25.112	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	95	PRO	0	-0.012	0.004	20.388	0.009	0.009	0.000	0.000	0.000	0.000
66	A	96	GLU	-1	-0.799	-0.880	21.770	-0.106	-0.106	0.000	0.000	0.000	0.000
67	A	97	SER	0	-0.020	-0.011	16.638	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	98	ILE	0	-0.033	-0.028	18.123	0.017	0.017	0.000	0.000	0.000	0.000
69	A	99	TYR	0	0.000	-0.011	13.430	0.031	0.031	0.000	0.000	0.000	0.000
70	A	100	PRO	0	-0.006	-0.004	13.203	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	101	ASP	-1	-0.890	-0.952	10.004	-0.191	-0.191	0.000	0.000	0.000	0.000
72	A	102	PHE	0	-0.006	0.013	9.756	0.046	0.046	0.000	0.000	0.000	0.000
73	A	103	ARG	1	0.947	0.964	4.254	-0.081	0.065	-0.001	-0.010	-0.136	0.000
74	A	104	TYR	0	-0.029	-0.021	6.002	0.157	0.157	0.000	0.000	0.000	0.000
75	A	105	ARG	1	0.966	0.972	5.701	-1.408	-1.408	0.000	0.000	0.000	0.000
76	A	106	ALA	0	-0.022	0.000	7.467	-0.115	-0.115	0.000	0.000	0.000	0.000
77	A	107	THR	0	-0.021	-0.023	10.406	0.173	0.173	0.000	0.000	0.000	0.000
78	A	108	ASP	-1	-0.774	-0.861	12.977	0.256	0.256	0.000	0.000	0.000	0.000
79	A	109	PRO	0	0.028	-0.018	15.587	0.020	0.020	0.000	0.000	0.000	0.000
80	A	110	SER	0	-0.113	-0.048	17.862	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	111	GLY	0	0.001	-0.002	16.113	0.003	0.003	0.000	0.000	0.000	0.000
82	A	112	ILE	0	-0.041	-0.012	11.987	0.120	0.120	0.000	0.000	0.000	0.000
83	A	113	VAL	0	-0.034	-0.021	8.050	0.000	0.000	0.000	0.000	0.000	0.000
84	A	114	GLU	-1	-0.912	-0.956	6.965	0.501	0.501	0.000	0.000	0.000	0.000
85	A	115	ASN	0	-0.011	-0.024	2.634	-1.929	-1.217	2.783	-0.910	-2.584	-0.010
86	A	116	GLU	-1	-0.821	-0.888	2.973	-2.247	-0.423	0.300	-1.159	-0.966	-0.010
87	A	117	VAL	0	-0.028	0.000	2.899	-0.473	0.330	0.101	-0.160	-0.745	-0.001
88	A	118	CYS	0	-0.071	-0.037	5.334	-0.046	-0.043	-0.001	-0.003	0.000	0.000
89	A	119	PRO	0	0.026	0.040	8.916	0.119	0.119	0.000	0.000	0.000	0.000
90	A	120	VAL	0	-0.004	-0.009	11.772	0.007	0.007	0.000	0.000	0.000	0.000
91	A	121	PHE	0	-0.008	-0.015	13.997	0.002	0.002	0.000	0.000	0.000	0.000
92	A	122	ALA	0	0.019	0.023	18.322	0.017	0.017	0.000	0.000	0.000	0.000
93	A	123	ALA	0	0.005	0.001	21.974	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	124	ARG	1	0.852	0.913	24.777	0.066	0.066	0.000	0.000	0.000	0.000
95	A	125	THR	0	0.037	0.020	27.792	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	126	THR	0	-0.065	-0.048	29.485	0.004	0.004	0.000	0.000	0.000	0.000
97	A	127	SER	0	0.018	0.016	31.870	0.001	0.001	0.000	0.000	0.000	0.000
98	A	128	ALA	0	-0.020	-0.013	32.584	0.001	0.001	0.000	0.000	0.000	0.000
99	A	129	LEU	0	-0.006	-0.005	28.636	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	130	GLN	0	-0.019	-0.008	30.505	0.003	0.003	0.000	0.000	0.000	0.000
101	A	131	ILE	0	-0.039	-0.028	27.997	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	132	ASN	0	0.032	0.045	25.196	0.011	0.011	0.000	0.000	0.000	0.000
103	A	133	ASP	-1	-0.908	-0.968	26.383	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	134	ASP	-1	-0.912	-0.937	24.810	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	135	GLU	-1	-0.946	-0.984	20.153	-0.053	-0.053	0.000	0.000	0.000	0.000
106	A	136	VAL	0	-0.057	-0.030	22.633	0.010	0.010	0.000	0.000	0.000	0.000
107	A	137	MET	0	-0.052	-0.019	25.148	0.005	0.005	0.000	0.000	0.000	0.000
108	A	138	ASP	-1	-0.895	-0.949	27.353	0.013	0.013	0.000	0.000	0.000	0.000
109	A	139	TYR	0	-0.052	-0.041	27.364	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	140	GLN	0	0.047	0.032	28.923	0.002	0.002	0.000	0.000	0.000	0.000
111	A	141	TRP	0	-0.017	0.001	29.689	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	142	CYS	0	-0.028	-0.031	29.853	0.006	0.006	0.000	0.000	0.000	0.000
113	A	143	ASP	-1	-0.852	-0.904	31.415	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	144	LEU	0	-0.010	-0.019	25.519	0.003	0.003	0.000	0.000	0.000	0.000
115	A	145	ALA	0	-0.016	-0.015	28.736	0.004	0.004	0.000	0.000	0.000	0.000
116	A	146	ASP	-1	-0.829	-0.913	30.683	0.010	0.010	0.000	0.000	0.000	0.000
117	A	147	VAL	0	-0.031	-0.020	25.267	0.005	0.005	0.000	0.000	0.000	0.000
118	A	148	LEU	0	-0.053	-0.036	24.436	0.006	0.006	0.000	0.000	0.000	0.000
119	A	149	HIS	0	0.043	0.029	26.838	0.008	0.008	0.000	0.000	0.000	0.000
120	A	150	GLY	0	0.008	0.009	28.439	0.006	0.006	0.000	0.000	0.000	0.000
121	A	151	ILE	0	-0.051	-0.028	21.875	0.008	0.008	0.000	0.000	0.000	0.000
122	A	152	ASP	-1	-0.840	-0.930	24.227	0.046	0.046	0.000	0.000	0.000	0.000
123	A	153	ALA	0	-0.053	-0.013	26.032	0.007	0.007	0.000	0.000	0.000	0.000
124	A	154	THR	0	-0.052	-0.032	26.981	0.004	0.004	0.000	0.000	0.000	0.000
125	A	155	PRO	0	0.039	0.019	21.430	0.001	0.001	0.000	0.000	0.000	0.000
126	A	156	TRP	0	0.001	-0.011	21.878	0.005	0.005	0.000	0.000	0.000	0.000
127	A	157	ALA	0	-0.052	-0.011	23.204	0.007	0.007	0.000	0.000	0.000	0.000
128	A	158	PHE	0	-0.033	-0.020	21.584	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	159	SER	0	0.008	0.004	16.794	0.022	0.022	0.000	0.000	0.000	0.000
130	A	160	PRO	0	0.044	0.015	14.194	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	161	TRP	0	0.039	-0.006	12.558	0.000	0.000	0.000	0.000	0.000	0.000
132	A	162	MET	0	-0.023	0.028	14.238	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	163	VAL	0	0.025	0.007	17.776	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	164	MET	0	-0.037	-0.015	11.733	0.002	0.002	0.000	0.000	0.000	0.000
135	A	165	GLN	0	-0.012	-0.003	12.947	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	166	ALA	0	0.023	0.017	16.367	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	167	THR	0	-0.054	-0.017	18.307	0.000	0.000	0.000	0.000	0.000	0.000
138	A	168	ASN	0	0.029	0.046	16.383	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	169	ARG	1	0.932	0.966	18.818	0.008	0.008	0.000	0.000	0.000	0.000
140	A	170	GLU	-1	-0.877	-0.964	19.615	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	171	ALA	0	0.072	0.034	18.062	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	172	ARG	1	0.834	0.900	20.204	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	173	LYS	1	0.878	0.932	23.083	0.031	0.031	0.000	0.000	0.000	0.000
144	A	174	ARG	1	0.841	0.913	22.085	0.079	0.079	0.000	0.000	0.000	0.000
145	A	175	LEU	0	0.036	0.027	21.277	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	176	SER	0	0.004	-0.002	24.939	0.002	0.002	0.000	0.000	0.000	0.000
147	A	177	ALA	0	-0.010	0.015	27.709	0.002	0.002	0.000	0.000	0.000	0.000
148	A	178	PHE	0	-0.076	-0.031	25.116	0.000	0.000	0.000	0.000	0.000	0.000
149	A	179	THR	0	-0.032	-0.022	28.977	0.002	0.002	0.000	0.000	0.000	0.000
150	A	180	GLN	0	-0.044	-0.009	31.582	0.003	0.003	0.000	0.000	0.000	0.000
151	A	181	LEU	0	0.059	0.036	34.114	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	182	LYS	1	0.900	0.944	33.170	0.051	0.051	0.000	0.000	0.000	0.000
153	A	183	LEU	0	0.016	0.012	36.384	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:LEU)